An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice
Tag: compchem
Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.
There have been a number of updates to Rowan largely based on feedback from users. Rowan is a software platform that makes it possible to run
The Amsterdam Modeling Suite 2024 has just been released. The Amsterdam Modeling Suite is used by researchers in all areas of chemistry, materials science, and
There is still time to register for the RSC CICAG Molecular Simulations in Chemistry meeting 14 June 2024 09:30-17:00, Burlington House, London, United Kingdom. You
(1) Added TeraChem support last week, meaning you can now run GPU-accelerated DFT calculations. (Read more about TeraChem + Rowan here.) (2) Rowan now has tautomer + conformer
The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more
I was just looking at the fabulous lineup of speakers for the Molecular Simulations in Chemistry Meeting on 14th June 2024 at Burlington House, London,
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for